S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate

C28H48O3S — CID 88603395

IUPACS-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate
SMILESCCCCCCCCCCCCCCCCCCO[C@@H](C)c1cccc(C(=O)SC)c1O
InChIInChI=1S/C28H48O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24(2)25-21-20-22-26(27(25)29)28(30)32-3/h20-22,24,29H,4-19,23H2,1-3H3/t24-/m0/s1
InChIKeyIFXNVRSFRCWDIA-DEOSSOPVSA-N
MW464.76 g/mol
LogP9.23
Rot. Bonds20

About S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate

S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate (PubChem CID 88603395) has the molecular formula C28H48O3S and a molecular weight of 464.76 g/mol. Its IUPAC name is S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate
PubChem CID88603395
Molecular FormulaC28H48O3S
Molecular Weight464.76 g/mol
Exact Mass464.33
IUPAC NameS-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate
SMILESCCCCCCCCCCCCCCCCCCO[C@@H](C)c1cccc(C(=O)SC)c1O
InChIInChI=1S/C28H48O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24(2)25-21-20-22-26(27(25)29)28(30)32-3/h20-22,24,29H,4-19,23H2,1-3H3/t24-/m0/s1
InChIKeyIFXNVRSFRCWDIA-DEOSSOPVSA-N
XLogP9.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.76
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-butyl 2-hydroxy-3-[(1S)-1-nonoxyethyl]benzenecarbothioate
CID 88603394
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
tris[2,3-bis(1-dodecoxyethyl)phenyl] phosphite
CID 87744886
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
2,3-bis(dihexoxymethyl)phenol
CID 151229465
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
2-hydroxy-N-pentyl-3-propan-2-ylbenzamide
CID 70943726
2-hydroxy-3-(1-nitropentadecyl)benzoic acid
CID 87490831
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
3,4-bis(1-pentadecoxyethyl)thiophene
CID 21200067
1-pentoxyethylbenzene;hydrate
CID 174634303
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate?
The IUPAC name of S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate (CID 88603395) is S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate.
What is the SMILES notation for S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate?
The canonical SMILES for S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate is CCCCCCCCCCCCCCCCCCO[C@@H](C)c1cccc(C(=O)SC)c1O.
What is the InChIKey of S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate?
The InChIKey is IFXNVRSFRCWDIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H48O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-31-24(2)25-21-20-22-26(27(25)29)28(30)32-3/h20-22,24,29H,4-19,23H2,1-3H3/t24-/m0/s1.
What are the key properties of S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate?
S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate has a molecular weight of 464.76 g/mol, XLogP of 9.23, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-hydroxy-3-[(1S)-1-octadecoxyethyl]benzenecarbothioate is sourced from PubChem (CID 88603395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).